3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid

C12H11ClN2O3 — CID 64889069

IUPAC3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H11ClN2O3/c13-9-2-1-8(6-14)10(5-9)15-12(11(16)17)3-4-18-7-12/h1-2,5,15H,3-4,7H2,(H,16,17)
InChIKeyOYRPLBHLEDZAOO-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.87
Rot. Bonds3

About 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid

3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid (PubChem CID 64889069) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
PubChem CID64889069
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H11ClN2O3/c13-9-2-1-8(6-14)10(5-9)15-12(11(16)17)3-4-18-7-12/h1-2,5,15H,3-4,7H2,(H,16,17)
InChIKeyOYRPLBHLEDZAOO-UHFFFAOYSA-N
XLogP1.87
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
CID 122138597
2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid
CID 79846241
3-(2-chloroanilino)oxolane-3-carboxylic acid
CID 63333124
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717
3-[(5-chloro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925892
4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 104717405
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid (CID 64889069) is 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid is N#Cc1ccc(Cl)cc1NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid?
The InChIKey is OYRPLBHLEDZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-9-2-1-8(6-14)10(5-9)15-12(11(16)17)3-4-18-7-12/h1-2,5,15H,3-4,7H2,(H,16,17).
What are the key properties of 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid?
3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 64889069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).